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Repository gmx_energy
Name: gmx_energy
Owner: chemteam
Synopsis: Wrapper for the gromacs package: Extract energy components with GROMACS
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.
GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation (check the online reference or manual for details).
Content homepage: https://github.com/gromacs
Development repository: https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs
Link to this repository revision: https://toolshed.g2.bx.psu.edu/view/chemteam/gmx_energy/345c2a16b95f
Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/gmx_energy
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Revision: 5:345c2a16b95f
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Contents of this repository

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Name Description Version Minimum Galaxy Version
from an energy (EDR) file 2019.1.5 16.01

Categories
Molecular Dynamics - Tools for studying the physical movements of atoms and molecules
Computational chemistry - Tools for use in computational chemistry